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PUBCHEM-ZINC05898822

 MMsINC code: MMs03434981
Type: Neutral
Formula: C22H23N3O3
SMILES:   O=C1NC(=NC(C1C(OCC)=O)c1ccccc1)N1CCc2c(C1)cccc2
InChI:   InChI=1/C22H23N3O3/c1-2-28-21(27)18-19(16-9-4-3-5-10-16)23-22(24-20(18)26)25-13-12-15-8-6-7-11-17(15)14-25/h3-11,18-19H,2,12-14H2,1H3,(H,23,24,26)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -4.34079  SlogP: 2.81297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1494  Sterimol/B1: 2.35276  Sterimol/B2: 3.92872  Sterimol/B3: 4.56727
  Sterimol/B4: 10.6517  Sterimol/L: 16.7627 
 
 Surface and Volume Properties
  Accessible surface: 646.346  Positive charged surface: 406.143  Negative charged surface: 240.203  Volume: 365.75
  Hydrophobic surface: 530.965  Hydrophilic surface: 115.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.